Compound ID	CDAMM01256
Common name	Ginsenoside Rh6
IUPAC name	2-[6-hydroperoxy-6-methyl-2-(3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-4-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular formula	C₃₆H₆₂O₁₁

Experimental data

Retention time	17.85
Adduct	[M+H]+
Actual mz	671.435
Theoretical mz	671.436
Error	2.65
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.7077

Identifiers and class information

Inchi key	JFTBERIHMIFXML-FMIVXFBMNA-N
Smiles	OOC(C=CCC(OC1OC(CO)C(O)C(O)C1O)(C)C2CCC3(C)C2C(O)CC4C5(C)CCC(O)C(C)(C)C5C(O)CC43C)(C)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Cinnamomum verum J. Presl

Cinnamomum tamala (Buch.-Ham.) T.Nees & C.H.Eberm.

External sources

HMDB ID	HMDB0039436
KNApSAcK ID	C00032992
FooDB ID	FDB019032
DrugBank ID
ChEBI ID
Pubchem Compound ID	85228940
PlantCyc ID
UNPD ID	UNPD196124
Coconut ID	CNP0166337
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	5
Number of non-conjugated amine groups (#amine)	0
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	0
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	16
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	670.879
Computed dipole moment(dipole)	6.195
Total solvent accessible surface area (SASA)	910.858
Hydrophobic component of SASA (FOSA)	633.969
Hydrophilic component of SASA (FISA)	273.168
Pie component of the SASA (PISA)	3.722
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1890.34
Number of hydrogen bond donors (donorHB)	8
Number of hydrogen bond acceptors (accptHB)	16.8
Free energy of solvation of dipole (dip^2/V)	0.0202997
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0521679
Globularity descriptor (glob)	0.811722
Predicted polarizability in cubic angstroms (QPpolrz)	59.259
Predicted hexadecane/gas partition coefficient (QPlogPC16)	19.191
Predicted octanol/gas partition coefficient (QPlogPoct)	41.098
Predicted water/gas partition coefficient (QPlogPw)	28.53
Predicted octanol/water partition coefficient (QPlogPo/w)	1.475
Predicted aqueous solubility (QPlogS)	-4.079
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.57
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.596
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	25.436
Predicted brain/blood partition coefficient (QPlogBB)	-3.165
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	9.35
Predicted skin permeability, log Kp (QPlogKp)	-5.005
PM3 calculated ionization potential (IP(ev))	10.082
PM3 calculated electron affinity (EA(eV))	-0.673
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	-0.283
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	21.86
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	0
Van der Waals surface area (PSA)	178.027
Number of nitrogen and oxygen atoms (#NandO)	11
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	3
Number of violations of Jorgensenâ€™s rule of three (RuleOfThree)	1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P60568	IL2	Interleukin-2	T61698	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2